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NCID-ZINC01645779

 MMsINC code: MMs02286550
Type: Neutral
Formula: C18H24N4O2
SMILES:   O=C1NC(=NC(NCC2(CC(C2)CCc2ccccc2)CO)=C1)N
InChI:   InChI=1/C18H24N4O2/c19-17-21-15(8-16(24)22-17)20-11-18(12-23)9-14(10-18)7-6-13-4-2-1-3-5-13/h1-5,8,14,23H,6-7,9-12H2,(H4,19,20,21,22,24)/t14-,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.43035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -4.08406  SlogP: 0.88337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725112  Sterimol/B1: 3.42571  Sterimol/B2: 3.60744  Sterimol/B3: 4.21421
  Sterimol/B4: 6.68867  Sterimol/L: 18.5108 
 
 Surface and Volume Properties
  Accessible surface: 617.286  Positive charged surface: 366.056  Negative charged surface: 178.196  Volume: 327
  Hydrophobic surface: 392.975  Hydrophilic surface: 224.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.